[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate
| Internal ID | c9adc811-c9d5-49d1-a665-71cbc97bbd1b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1(C)C)C)C(C)CCC=C(C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@H]3C1(C)C)C)[C@H](C)CCC=C(C)C)C |
| InChI | InChI=1S/C46H80O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41(47)48-40-29-31-45-34-46(45)33-32-43(7)37(36(4)24-22-23-35(2)3)28-30-44(43,8)39(46)27-26-38(45)42(40,5)6/h23,36-40H,9-22,24-34H2,1-8H3/t36-,37-,38+,39+,40+,43-,44+,45-,46+/m1/s1 |
| InChI Key | HEGKDSCDQVWLCL-HSHQTBGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H80O2 |
| Molecular Weight | 665.10 g/mol |
| Exact Mass | 664.61583179 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 17.70 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/13eaef00-8530-11ee-a287-3fa0ed4f879b.jpg "2D Structure of [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.94% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.41% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.73% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.57% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.97% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.68% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.63% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.60% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.54% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.33% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.84% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.94% | 92.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 90.59% | 82.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.50% | 91.19% |
| CHEMBL240 | Q12809 | HERG | 90.30% | 89.76% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.17% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.47% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.45% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.50% | 93.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.33% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.24% | 96.47% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.06% | 94.78% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.76% | 91.81% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.70% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.80% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.03% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.88% | 82.69% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.81% | 96.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.43% | 98.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.38% | 97.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.02% | 99.35% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.85% | 94.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.61% | 92.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.83% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.78% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.51% | 90.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.45% | 95.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.44% | 96.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.01% | 95.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.98% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.95% | 96.61% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.83% | 99.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.72% | 97.63% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.30% | 99.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.12% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Goniophlebium mengtzeense |
| Solidago canadensis |
| PubChem | 163056993 |
| LOTUS | LTS0206091 |
| wikiData | Q105026817 |